array(2) { ["lab"]=> string(4) "1074" ["publication"]=> string(4) "8766" } An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction - Molecular Reaction Dynamics by Theory | LabXing

Molecular Reaction Dynamics by Theory

简介 Dynamics/Spectroscopy/Kinetics/Mechanisms

大学 重庆大学 / 化学化工学院
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An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

2020
期刊 Physical Chemistry Chemical Physics
作者 Yang Liu · Jun Li
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Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

  • 卷 22
  • 期 1
  • 页码 344-353
  • Royal Society of Chemistry (RSC)
  • ISSN: 1463-9076
  • DOI: 10.1039/c9cp05693a
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